Geometry & MOs

Info

ID:

145121

PubChem CID:

53466515

Reduced:

N4O8C17H22 (1)

Stoich.:

A4B8C17D22 (1)

Weight, g/mol:

645.460453

ΔHf, kcal/mol:

-180.86

Dipole, Da:

8.31

IP(EA), eV:

 -9.44(-1.14)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(1S)-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-18-[(2S)-4-ethylmorpholin-2-yl]oxy-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-hydroxy-2-methylpropyl] acetate

Drug info:

PubChemData

Smile

CCOC(=O)C1CCN(CC1)C2=C(C=C(C(=C2)NCC(=O)OC)[N+](=O)[O-])[N+](=O)[O-]

DOS

IR

Vibrations